The first descriptor corresponds to the number of electrons participating in the orbital overlap of the carbon atoms.
To vary the number of descriptors, we cumulatively used the first 1, 2,...30 descriptors from the ranked list, meaning we used the first descriptor, then the first two and so on until we used all 30 highest-ranked descriptors.
For each event, the first descriptor was similarity to the target object, with 6 levels: target, a morph at one of the three degrees of similarity to the target, a 'same type' distractor, or an 'other type' distractor.
Third, descriptors can still be computed very efficiently when KDE is coupled with the fast Gauss transform (FGT) by [37].
The second descriptor was the Scitegic extended-connectivity fingerprints (1024ECFP_44).
The second descriptor of the same package, fMF, R = 0.357, characterizes the complexity of the molecules.
The second descriptor is the Longest Run Feature, which describes the signature topology by considering longest suites of text pixels.
The third descriptor uses the scalar representation r(t -d(t -dhat is already invarianthatder translatisn alreadyatinvariant
The fraction of chemical shifts from the test set that can be predicted then constitutes a third descriptor of learning.
